ethyl 2-cyano-3-[(E)-3,3,3-trifluoroprop-1-enyl]nonanoate

C15H22F3NO2 — CID 11312773

IUPACethyl 2-cyano-3-[(E)-3,3,3-trifluoroprop-1-enyl]nonanoate
SMILESCCCCCCC(/C=C/C(F)(F)F)C(C#N)C(=O)OCC
InChIInChI=1S/C15H22F3NO2/c1-3-5-6-7-8-12(9-10-15(16,17)18)13(11-19)14(20)21-4-2/h9-10,12-13H,3-8H2,1-2H3/b10-9+
InChIKeyYKPWABFEWCWYCY-MDZDMXLPSA-N
MW305.34 g/mol
LogP4.39
Rot. Bonds9

About ethyl 2-cyano-3-[(E)-3,3,3-trifluoroprop-1-enyl]nonanoate

ethyl 2-cyano-3-[(E)-3,3,3-trifluoroprop-1-enyl]nonanoate (PubChem CID 11312773) has the molecular formula C15H22F3NO2 and a molecular weight of 305.34 g/mol. Its IUPAC name is ethyl 2-cyano-3-[(E)-3,3,3-trifluoroprop-1-enyl]nonanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[(E)-3,3,3-trifluoroprop-1-enyl]nonanoate
PubChem CID11312773
Molecular FormulaC15H22F3NO2
Molecular Weight305.34 g/mol
Exact Mass305.16
IUPAC Nameethyl 2-cyano-3-[(E)-3,3,3-trifluoroprop-1-enyl]nonanoate
SMILESCCCCCCC(/C=C/C(F)(F)F)C(C#N)C(=O)OCC
InChIInChI=1S/C15H22F3NO2/c1-3-5-6-7-8-12(9-10-15(16,17)18)13(11-19)14(20)21-4-2/h9-10,12-13H,3-8H2,1-2H3/b10-9+
InChIKeyYKPWABFEWCWYCY-MDZDMXLPSA-N
XLogP4.39
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[(E)-3,3,3-trifluoroprop-1-enyl]nonanoate?
The IUPAC name of ethyl 2-cyano-3-[(E)-3,3,3-trifluoroprop-1-enyl]nonanoate (CID 11312773) is ethyl 2-cyano-3-[(E)-3,3,3-trifluoroprop-1-enyl]nonanoate.
What is the SMILES notation for ethyl 2-cyano-3-[(E)-3,3,3-trifluoroprop-1-enyl]nonanoate?
The canonical SMILES for ethyl 2-cyano-3-[(E)-3,3,3-trifluoroprop-1-enyl]nonanoate is CCCCCCC(/C=C/C(F)(F)F)C(C#N)C(=O)OCC.
What is the InChIKey of ethyl 2-cyano-3-[(E)-3,3,3-trifluoroprop-1-enyl]nonanoate?
The InChIKey is YKPWABFEWCWYCY-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H22F3NO2/c1-3-5-6-7-8-12(9-10-15(16,17)18)13(11-19)14(20)21-4-2/h9-10,12-13H,3-8H2,1-2H3/b10-9+.
What are the key properties of ethyl 2-cyano-3-[(E)-3,3,3-trifluoroprop-1-enyl]nonanoate?
ethyl 2-cyano-3-[(E)-3,3,3-trifluoroprop-1-enyl]nonanoate has a molecular weight of 305.34 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[(E)-3,3,3-trifluoroprop-1-enyl]nonanoate is sourced from PubChem (CID 11312773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).